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NCID-ZINC00393674

 MMsINC code: MMs02214967
Type: Neutral
Formula: C19H14N4O
SMILES:   O=C(Nc1cc2c(nccc2)cc1)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C19H14N4O/c24-19(22-15-5-7-17-13(11-15)3-1-9-20-17)23-16-6-8-18-14(12-16)4-2-10-21-18/h1-12H,(H2,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.348 g/mol  logS: -4.42913  SlogP: 4.427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138258  Sterimol/B1: 2.44411  Sterimol/B2: 2.58492  Sterimol/B3: 2.76339
  Sterimol/B4: 7.23788  Sterimol/L: 17.1101 
 
 Surface and Volume Properties
  Accessible surface: 561.344  Positive charged surface: 344.163  Negative charged surface: 205.87  Volume: 298.25
  Hydrophobic surface: 457.769  Hydrophilic surface: 103.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.